X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.c;fp=potentials%2Ftersoff.c;h=da92ea5982a86790b8382ecea7220d6bf6deeeb8;hb=acdd9a6aa72f3692ccd03cc0df20e3d60555f555;hp=a4a87e34d38a574e4e1dcb181d27f80eb7fe09e8;hpb=57847266c05bc38218bf162efdb08e8dd40894d7;p=physik%2Fposic.git

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index a4a87e3..da92ea5 100644
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -418,7 +418,8 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 #endif
 
 	/* virial */
-	virial_calc(ai,&force,&(exchange->dist_ij));
+	if(aj<ai)
+		virial_calc(ai,&force,&(exchange->dist_ij));
 
 	/* dzeta prefactor = - 0.5 f_c f_a db */
 	exchange->pre_dzeta=-0.5*f_a*f_c*db;
@@ -544,7 +545,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 
 	/* virial */
 	//v3_scale(&force,&force,-1.0);
-	virial_calc(ai,&force,&dist_ij);
+	if(aj<ai)
+		virial_calc(ai,&force,&dist_ij);
 
 	/* derivative wrt k */
 	v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
@@ -565,7 +567,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 
 	/* virial */
 	//v3_scale(&force,&force,-1.0);
-	virial_calc(ai,&force,&dist_ik);
+	if(aj<ai)
+		virial_calc(ai,&force,&dist_ik);
 	
 	/* increase k counter */
 	exchange->kcount++;